<i>N</i>-body interatomic potentials for hexagonal close-packed metals

Igarashi, Masaaki; Khantha, M.; Vítek, V.

doi:10.1080/13642819108225975

Cited by 151 publications

(90 citation statements)

References 54 publications

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“…Second, the (typically few) remaining sites are tested for (and pruned by) symmetrical equivalence. There exists one symmetrically distinct tetrahedral interstitial site in diamond-like materials (Decoster et al, 2008), bcc (Seletskaia et al, 2005), fcc (Rosato et al, 1989), as well as hcp (Igarashi et al, 1991), where the latter three prototype structures also have each one symmetrically distinct octahedral site. Furthermore, 2 tetrahedral sites are (geometrically) possible in zinc blende-like materials, each one with different (host) atom coordination.…”

Section: Interstitial Findingmentioning

confidence: 99%

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

et al. 2017

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Structure-property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors, as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells) of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal close packedlike environments. Here, we showcase the usefulness of local order parameters to identify these basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP) database (61,422 compounds) for elementspecific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT) facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO 2 -spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.

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Section: Interstitial Findingmentioning

confidence: 99%

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

et al. 2017

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“…Assuming a normal diffusion behavior, we consider that the discrepancy between experiments and calculations can be a consequence of the E f ν value fitted by the potential, as previously discussed in Pasianot and Monti 7 . In α-Hf, and following a common practice 10,19 , the interatomic potential has been fitted to an unrelaxed vacancy formation energy taken as a third of the cohesive energy. That value, 2.15 eV, is in reasonable agreement with the one obtained from ab initio calculations, 2.37 eV 18 , and with the experimental result, 2.45 ± 0.2 eV 20 .…”

Section: Resultsmentioning

confidence: 99%

Self-diffusion in the hexagonal structure of Zirconium and Hafnium: computer simulation studies

2005

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“…For fcc Al, we also used the functions given by Voter and Chen, 6 transformed them to the effective pair approach and kept the electron density to 0.34 Å Ϫ3 as stated in their work. Embedded atom method interatomic potentials for hexagonal metals have been discussed by Oh and Johnson,7 Igarashi, Khantha, and Vítek, 8 and more recently by Pasianot and Savino. 9 The latter authors showed that there are two restrictive relations among the elastic constants for the method to be applicable using realistic embedding functions ͑FЉ positive͒.…”

Section: Interatomic Potentials For the Pure Components And Intermentioning

confidence: 99%

Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys

1996

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Interatomic potentials of the embedded-atom type have been developed for H in metals. The potentials are constructed through a fitting procedure involving the thermodynamic heat of solution of H in the various metals and the volume expansion of the host lattice upon the dissolution of H. The potentials have been developed in such a way that the same functions for hydrogen are used for all the metals considered and the resulting set of potentials is suitable for the study of hydrogen effects in alloys. The pure metals considered are Ni, Al, Ti, Zr, and Fe. The heats of solution of hydrogen in various intermetallic alloys formed by these metals ͑TiAl, Ti 3 Al, NiAl, Ni 3 Al, NiTi, and FeAl͒ have been studied using the developed potentials in conjunction with existing potentials for the intermetallic systems. The effects of increasing hydrogen absorbed in the host are also simulated for the case of Ni. ͓S0163-1829͑96͒06038-9͔

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N-body interatomic potentials for hexagonal close-packed metals

Cited by 151 publications

References 54 publications

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Self-diffusion in the hexagonal structure of Zirconium and Hafnium: computer simulation studies

Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys

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